5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal

C21H27N3O5 — CID 146599287

IUPAC5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCCC=O)c21
InChIInChI=1S/C21H27N3O5/c1-23-19-15(8-6-14-29-13-4-2-3-12-25)7-5-9-16(19)24(21(23)28)17-10-11-18(26)22-20(17)27/h5,7,9,12,17H,2-4,6,8,10-11,13-14H2,1H3,(H,22,26,27)
InChIKeyWVCVPVJKHQULNC-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.64
Rot. Bonds10

About 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal

5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal (PubChem CID 146599287) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal.

Molecular Properties

Compound Name5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
PubChem CID146599287
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCCC=O)c21
InChIInChI=1S/C21H27N3O5/c1-23-19-15(8-6-14-29-13-4-2-3-12-25)7-5-9-16(19)24(21(23)28)17-10-11-18(26)22-20(17)27/h5,7,9,12,17H,2-4,6,8,10-11,13-14H2,1H3,(H,22,26,27)
InChIKeyWVCVPVJKHQULNC-UHFFFAOYSA-N
XLogP1.64
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
CID 166801083
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
3-[4-(2-methoxyethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;morpholine
CID 155750823
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
3-[4-(chloromethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-4-carbaldehyde;3-[4-(hydroxymethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tungsten
CID 157092608
3-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146599142
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal?
The IUPAC name of 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal (CID 146599287) is 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal.
What is the SMILES notation for 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal?
The canonical SMILES for 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCCC=O)c21.
What is the InChIKey of 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal?
The InChIKey is WVCVPVJKHQULNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-23-19-15(8-6-14-29-13-4-2-3-12-25)7-5-9-16(19)24(21(23)28)17-10-11-18(26)22-20(17)27/h5,7,9,12,17H,2-4,6,8,10-11,13-14H2,1H3,(H,22,26,27).
What are the key properties of 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal?
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal has a molecular weight of 401.46 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal is sourced from PubChem (CID 146599287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).